CID 16074354

Schembl6308404

Structural Information

Molecular Formula
C22H24O5
SMILES
C1CCC(C1)C2(CC(=O)CC(=O)O2)CCC#CC3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C22H24O5/c23-18-14-21(24)27-22(15-18,17-6-1-2-7-17)10-4-3-5-16-8-9-19-20(13-16)26-12-11-25-19/h8-9,13,17H,1-2,4,6-7,10-12,14-15H2
InChIKey
CEYWLDHPKNUMEX-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

368.16238 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16966 183.3
[M+Na]+ 391.15160 191.6
[M-H]- 367.15510 190.8
[M+NH4]+ 386.19620 194.1
[M+K]+ 407.12554 184.8
[M+H-H2O]+ 351.15964 169.9
[M+HCOO]- 413.16058 190.9
[M+CH3COO]- 427.17623 191.2
[M+Na-2H]- 389.13705 183.6
[M]+ 368.16183 175.4
[M]- 368.16293 175.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe